6-isocyano-1,1,4,4-tetramethyl-2H-isoquinolin-3-one

C14H16N2O — CID 140806189

IUPAC6-isocyano-1,1,4,4-tetramethyl-2H-isoquinolin-3-one
SMILES[C-]#[N+]c1ccc2c(c1)C(C)(C)C(=O)NC2(C)C
InChIInChI=1S/C14H16N2O/c1-13(2)11-8-9(15-5)6-7-10(11)14(3,4)16-12(13)17/h6-8H,1-4H3,(H,16,17)
InChIKeyXNYZRANZDYBTRX-UHFFFAOYSA-N
MW228.29 g/mol
LogP2.88
Rot. Bonds

About 6-isocyano-1,1,4,4-tetramethyl-2H-isoquinolin-3-one

6-isocyano-1,1,4,4-tetramethyl-2H-isoquinolin-3-one (PubChem CID 140806189) has the molecular formula C14H16N2O and a molecular weight of 228.29 g/mol. Its IUPAC name is 6-isocyano-1,1,4,4-tetramethyl-2H-isoquinolin-3-one.

Molecular Properties

Compound Name6-isocyano-1,1,4,4-tetramethyl-2H-isoquinolin-3-one
PubChem CID140806189
Molecular FormulaC14H16N2O
Molecular Weight228.29 g/mol
Exact Mass228.13
IUPAC Name6-isocyano-1,1,4,4-tetramethyl-2H-isoquinolin-3-one
SMILES[C-]#[N+]c1ccc2c(c1)C(C)(C)C(=O)NC2(C)C
InChIInChI=1S/C14H16N2O/c1-13(2)11-8-9(15-5)6-7-10(11)14(3,4)16-12(13)17/h6-8H,1-4H3,(H,16,17)
InChIKeyXNYZRANZDYBTRX-UHFFFAOYSA-N
XLogP2.88
TPSA33.46 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-isocyano-1,1,4,4-tetramethyl-2H-isoquinolin-3-one?
The IUPAC name of 6-isocyano-1,1,4,4-tetramethyl-2H-isoquinolin-3-one (CID 140806189) is 6-isocyano-1,1,4,4-tetramethyl-2H-isoquinolin-3-one.
What is the SMILES notation for 6-isocyano-1,1,4,4-tetramethyl-2H-isoquinolin-3-one?
The canonical SMILES for 6-isocyano-1,1,4,4-tetramethyl-2H-isoquinolin-3-one is [C-]#[N+]c1ccc2c(c1)C(C)(C)C(=O)NC2(C)C.
What is the InChIKey of 6-isocyano-1,1,4,4-tetramethyl-2H-isoquinolin-3-one?
The InChIKey is XNYZRANZDYBTRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O/c1-13(2)11-8-9(15-5)6-7-10(11)14(3,4)16-12(13)17/h6-8H,1-4H3,(H,16,17).
What are the key properties of 6-isocyano-1,1,4,4-tetramethyl-2H-isoquinolin-3-one?
6-isocyano-1,1,4,4-tetramethyl-2H-isoquinolin-3-one has a molecular weight of 228.29 g/mol, XLogP of 2.88, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-isocyano-1,1,4,4-tetramethyl-2H-isoquinolin-3-one is sourced from PubChem (CID 140806189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).